(3S)-3-methyl-2-methylidenepentanoic acid

C7H12O2 — CID 55303655

IUPAC(3S)-3-methyl-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)[C@@H](C)CC
InChIInChI=1S/C7H12O2/c1-4-5(2)6(3)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKeyNCHQMEOXQMCVJJ-YFKPBYRVSA-N
MW128.17 g/mol
LogP1.67
Rot. Bonds3

About (3S)-3-methyl-2-methylidenepentanoic acid

(3S)-3-methyl-2-methylidenepentanoic acid (PubChem CID 55303655) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (3S)-3-methyl-2-methylidenepentanoic acid.

Molecular Properties

Compound Name(3S)-3-methyl-2-methylidenepentanoic acid
PubChem CID55303655
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(3S)-3-methyl-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)[C@@H](C)CC
InChIInChI=1S/C7H12O2/c1-4-5(2)6(3)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1
InChIKeyNCHQMEOXQMCVJJ-YFKPBYRVSA-N
XLogP1.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butan-2-yl prop-2-enoate;3-methyl-2-methylidenepentanoic acid
CID 162259822
3-methyl-2-methylidenepentanoic acid;2-methylpropyl prop-2-enoate
CID 161178594
3-hydroxy-2-methylidenepentanoic acid
CID 15082519
3-amino-2-methylidenepentanoic acid
CID 23312012
3-methyl-2-methylidene-4-sulfobutanoic acid
CID 57049817
(3R)-3-methylpent-1-en-2-ol
CID 89203555
calcium 3-methyl-2-oxopentanoic acid
CID 42613103
2-methylpropyl 3-methyl-2-methylidenepentanoate
CID 87812069
4-methyl-3-methylidenehexanoic acid
CID 55301020
3-(diethylamino)-2-methylidenebutanoic acid
CID 87069221
4-ethenoxy-3-methyl-2-methylidenebutanoic acid
CID 123882993
methane;(2S)-2-methylbutanoic acid
CID 159302978

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-2-methylidenepentanoic acid?
The IUPAC name of (3S)-3-methyl-2-methylidenepentanoic acid (CID 55303655) is (3S)-3-methyl-2-methylidenepentanoic acid.
What is the SMILES notation for (3S)-3-methyl-2-methylidenepentanoic acid?
The canonical SMILES for (3S)-3-methyl-2-methylidenepentanoic acid is C=C(C(=O)O)[C@@H](C)CC.
What is the InChIKey of (3S)-3-methyl-2-methylidenepentanoic acid?
The InChIKey is NCHQMEOXQMCVJJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-5(2)6(3)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/t5-/m0/s1.
What are the key properties of (3S)-3-methyl-2-methylidenepentanoic acid?
(3S)-3-methyl-2-methylidenepentanoic acid has a molecular weight of 128.17 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-2-methylidenepentanoic acid is sourced from PubChem (CID 55303655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).